Changeset 7f8525 for src/Actions/FragmentationAction
- Timestamp:
- Nov 27, 2012, 8:35:33 AM (12 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
- Children:
- 302345
- Parents:
- 1f76f3
- git-author:
- Frederik Heber <heber@…> (08/10/12 13:36:27)
- git-committer:
- Frederik Heber <heber@…> (11/27/12 08:35:33)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Actions/FragmentationAction/FragmentationAutomationAction.cpp
r1f76f3 r7f8525 328 328 dataiter != fragmentData.end(); ++dataiter) { 329 329 const MPQCData &extractedData = *dataiter; 330 LOG( 2, "DEBUG: Current extracted Data is " << extractedData << ".");330 LOG(4, "DEBUG: Current extracted Data is " << extractedData << "."); 331 331 MPQCDataEnergyMap_t instance; 332 332 boost::fusion::at_key<MPQCDataFused::energy_total>(instance) = extractedData.energies.total; … … 354 354 dataiter != longrangeData.end(); ++dataiter) { 355 355 const VMGData &extractedData = *dataiter; 356 LOG( 2, "DEBUG: Current extracted Data is " << extractedData << ".");356 LOG(4, "DEBUG: Current extracted Data is " << extractedData << "."); 357 357 VMGDataMap_t instance; 358 358 boost::fusion::at_key<VMGDataFused::sampled_potential>(instance) = extractedData.sampled_potential; … … 377 377 for(;dataiter != fragmentData.end(); ++dataiter, ++arrayiter) { 378 378 const MPQCData &extractedData = *dataiter; 379 LOG( 2, "DEBUG: Current extracted Data is " << extractedData << ".");379 LOG(4, "DEBUG: Current extracted Data is " << extractedData << "."); 380 380 MPQCDataForceMap_t instance; 381 381 // must convert int to index_t … … 398 398 dataiter != fragmentData.end(); ++dataiter) { 399 399 const MPQCData &extractedData = *dataiter; 400 LOG( 2, "DEBUG: Current extracted Data is " << extractedData << ".");400 LOG(4, "DEBUG: Current extracted Data is " << extractedData << "."); 401 401 MPQCDataGridMap_t instance; 402 402 boost::fusion::at_key<MPQCDataFused::sampled_grid>(instance) = extractedData.sampled_grid; … … 416 416 dataiter != fragmentData.end(); ++dataiter) { 417 417 const MPQCData &extractedData = *dataiter; 418 LOG( 2, "DEBUG: Current extracted Data is " << extractedData << ".");418 LOG(4, "DEBUG: Current extracted Data is " << extractedData << "."); 419 419 MPQCDataFragmentMap_t instance; 420 420 boost::fusion::at_key<MPQCDataFused::fragment>(instance) = … … 435 435 dataiter != fragmentData.end(); ++dataiter) { 436 436 const MPQCData &extractedData = *dataiter; 437 LOG( 2, "DEBUG: Current extracted Data is " << extractedData << ".");437 LOG(4, "DEBUG: Current extracted Data is " << extractedData << "."); 438 438 MPQCDataTimeMap_t instance; 439 439 boost::fusion::at_key<MPQCDataFused::times_walltime>(instance) = extractedData.times.walltime;
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